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Half-Metallic Properties of the Ru2ZrSb Full-Heusler Compound: a First-Principles Study

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Abstract

A first-principles study on the electronic structure and magnetic properties of the Ru2ZrSb Heusler compound has been performed by using the self-consistent full-potential linearized augmented plane wave (FPLAPW) method. It is found that the AlCu2Mn-type structure exhibits half-metallic ferrimagnetism and is preferable energywise than the CuHg2Ti-type structure. The total spin magnetic moment is based on mainly the Ru atoms and obeys the Slater-Pauling rule. The calculated total magnetic moment of Ru2ZrSb is −1.0 μ B at the equilibrium lattice constant 6.497 Å for the AlCu2Mn-type structure. The spin-down electrons are metallic, but the spin-up bands are semiconductor with a gap of 0.388 eV, and the spin-flip gap is 0.313 eV. The AlCu2Mn-type Ru2ZrSb Heusler compound keeps a 100 % of spin polarization for lattice constants ranging between 6.40 and 6.53 Å. The Curie temperature is estimated to be 322.7 K in the mean field approximation (MFA).

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Authors and Affiliations

  1. Physics Department, Polatlı Science and Arts Faculty, Gazi University, 06900, Polatlı, Ankara, Turkey

    Selçuk Kervan & Nazmiye Kervan

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  1. Selçuk Kervan
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  2. Nazmiye Kervan
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Correspondence to Selçuk Kervan.

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Kervan, S., Kervan, N. Half-Metallic Properties of the Ru2ZrSb Full-Heusler Compound: a First-Principles Study. J Supercond Nov Magn 29, 747–751 (2016). https://doi.org/10.1007/s10948-015-3336-7

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  • DOI: https://doi.org/10.1007/s10948-015-3336-7

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